4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile

C112H127F4N29O11 — CID 158254424

About 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile

4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile (PubChem CID 158254424) has the molecular formula C112H127F4N29O11 and a molecular weight of 2131.43 g/mol. Its IUPAC name is 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile
• PubChem CID: 158254424
• Molecular Formula: C112H127F4N29O11
• Molecular Weight: 2131.43 g/mol
• Exact Mass: 2130.02
• IUPAC Name: 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile
• SMILES: CC1(C)CCCCCN1c1cc(-n2ccc(N3CCOCC3)n2)c2c(n1)CNC2=O.N#C[C@H]1CCCCC[C@H]1c1cc(-n2ccc(N3CCC4(CCOCC4)CC3)n2)c2c(n1)CNC2=O.N#Cc1cc(F)c(-c2cc(-n3ccc(N4CCC(F)(F)CC4)n3)c3c(n2)CNC3=O)c(F)c1.O=C1NCc2nc(N3CC[C@H]4C[C@]43CO)cc(-n3ccc(C4CCOCC4)n3)c21.O=C1NCc2nc(N3CC[C@H]4C[C@]43CO)cc(-n3ccc(N4CCCC4=O)n3)c21
• InChI: InChI=1S/C27H34N6O2.C22H16F4N6O.C22H30N6O2.C21H25N5O3.C20H22N6O3/c28-17-19-4-2-1-3-5-20(19)21-16-23(25-22(30-21)18-29-26(25)34)33-11-6-24(31-33)32-12-7-27(8-13-32)9-14-35-15-10-27;23-13-7-12(10-27)8-14(24)19(13)15-9-17(20-16(29-15)11-28-21(20)33)32-4-1-18(30-32)31-5-2-22(25,26)3-6-31;1-22(2)7-4-3-5-8-27(22)19-14-17(20-16(24-19)15-23-21(20)29)28-9-6-18(25-28)26-10-12-30-13-11-26;27-12-21-10-14(21)1-5-25(21)18-9-17(19-16(23-18)11-22-20(19)28)26-6-2-15(24-26)13-3-7-29-8-4-13;27-11-20-9-12(20)3-6-25(20)16-8-14(18-13(22-16)10-21-19(18)29)26-7-4-15(23-26)24-5-1-2-17(24)28/h6,11,16,19-20H,1-5,7-10,12-15,18H2,(H,29,34);1,4,7-9H,2-3,5-6,11H2,(H,28,33);6,9,14H,3-5,7-8,10-13,15H2,1-2H3,(H,23,29);2,6,9,13-14,27H,1,3-5,7-8,10-12H2,(H,22,28);4,7-8,12,27H,1-3,5-6,9-11H2,(H,21,29)/t19-,20-;;;14-,21-;12-,20-/m1..00/s1
• InChIKey: GHCJCIHFFKHIHY-NSDDJCEYSA-N
• XLogP: 12.13
• TPSA: 454.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.43
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

The IUPAC name of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile (CID 158254424) is 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile.

What is the SMILES notation for 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

The canonical SMILES for 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile is CC1(C)CCCCCN1c1cc(-n2ccc(N3CCOCC3)n2)c2c(n1)CNC2=O.N#C[C@H]1CCCCC[C@H]1c1cc(-n2ccc(N3CCC4(CCOCC4)CC3)n2)c2c(n1)CNC2=O.N#Cc1cc(F)c(-c2cc(-n3ccc(N4CCC(F)(F)CC4)n3)c3c(n2)CNC3=O)c(F)c1.O=C1NCc2nc(N3CC[C@H]4C[C@]43CO)cc(-n3ccc(C4CCOCC4)n3)c21.O=C1NCc2nc(N3CC[C@H]4C[C@]43CO)cc(-n3ccc(N4CCCC4=O)n3)c21.

What is the InChIKey of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

The InChIKey is GHCJCIHFFKHIHY-NSDDJCEYSA-N. The full InChI is InChI=1S/C27H34N6O2.C22H16F4N6O.C22H30N6O2.C21H25N5O3.C20H22N6O3/c28-17-19-4-2-1-3-5-20(19)21-16-23(25-22(30-21)18-29-26(25)34)33-11-6-24(31-33)32-12-7-27(8-13-32)9-14-35-15-10-27;23-13-7-12(10-27)8-14(24)19(13)15-9-17(20-16(29-15)11-28-21(20)33)32-4-1-18(30-32)31-5-2-22(25,26)3-6-31;1-22(2)7-4-3-5-8-27(22)19-14-17(20-16(24-19)15-23-21(20)29)28-9-6-18(25-28)26-10-12-30-13-11-26;27-12-21-10-14(21)1-5-25(21)18-9-17(19-16(23-18)11-22-20(19)28)26-6-2-15(24-26)13-3-7-29-8-4-13;27-11-20-9-12(20)3-6-25(20)16-8-14(18-13(22-16)10-21-19(18)29)26-7-4-15(23-26)24-5-1-2-17(24)28/h6,11,16,19-20H,1-5,7-10,12-15,18H2,(H,29,34);1,4,7-9H,2-3,5-6,11H2,(H,28,33);6,9,14H,3-5,7-8,10-13,15H2,1-2H3,(H,23,29);2,6,9,13-14,27H,1,3-5,7-8,10-12H2,(H,22,28);4,7-8,12,27H,1-3,5-6,9-11H2,(H,21,29)/t19-,20-;;;14-,21-;12-,20-/m1..00/s1.

What are the key properties of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile?

4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile has a molecular weight of 2131.43 g/mol, XLogP of 12.13, 17 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile;2-(2,2-dimethylazepan-1-yl)-4-(3-morpholin-4-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(oxan-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(1R,5S)-1-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-4-[3-(2-oxopyrrolidin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;trans-(1S,2R)-2-[4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 158254424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).